Predicting Density Functional Theory Total Energies and Enthalpies of Formation of Metal-Nonmetal Compounds by Linear Regression: Article No. 085142

Vladan Stevanovic; Ann Deml; Ryan O'Hayre; Chris Wolverton

doi:10.1103/PhysRevB.93.085142

Predicting Density Functional Theory Total Energies and Enthalpies of Formation of Metal-Nonmetal Compounds by Linear Regression: Article No. 085142

Vladan Stevanovic, Ann Deml, Ryan O'Hayre, Chris Wolverton

Materials Science

Research output: Contribution to journal › Article › peer-review

82 Scopus Citations

Original language	American English
Number of pages	9
Journal	Physical Review B
Volume	93
Issue number	8
DOIs	https://doi.org/10.1103/PhysRevB.93.085142
State	Published - 2016

NREL Publication Number

NREL/JA-5K00-65927

Keywords

data mining
density functional theory (df)
enthalpy of formation

Access to Document

10.1103/PhysRevB.93.085142

Cite this

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title = "Predicting Density Functional Theory Total Energies and Enthalpies of Formation of Metal-Nonmetal Compounds by Linear Regression: Article No. 085142",

keywords = "data mining, density functional theory (df), enthalpy of formation",

author = "Vladan Stevanovic and Ann Deml and Ryan O'Hayre and Chris Wolverton",

year = "2016",

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language = "American English",

volume = "93",

journal = "Physical Review B",

issn = "2469-9950",

publisher = "American Physical Society",

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AU - Stevanovic, Vladan

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AU - O'Hayre, Ryan

AU - Wolverton, Chris

PY - 2016

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KW - data mining

KW - density functional theory (df)

KW - enthalpy of formation

U2 - 10.1103/PhysRevB.93.085142

DO - 10.1103/PhysRevB.93.085142

M3 - Article

SN - 2469-9950

VL - 93

JO - Physical Review B

JF - Physical Review B

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